GENERAL INFO

Title: /48 48_OMe_TS
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/474973
Program: Gaussian 16 ES64L-G16RevC.02
Author: Funes, Ignacio
Formula: C26H36BN2O
Calculation type: Geometry optimization TS
Method(s): UwB97XD - Grimme-D2
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1220.72177167 Eh

Spin

S^2

S**2 before annihilation = 0.7863

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8570 5.1619 3.5018 6.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0267 -164.7577 -178.2353 3.5936 0.5460 8.1582

JOB |

Energies

Energy Value Units
SCF Done: -1220.72177167 Eh
Zero-point correction 0.571781 Eh
Thermal correction to Energy 0.603520 Eh
Thermal correction to Enthalpy 0.604464 Eh
Thermal correction to Gibbs Free Energy 0.510097 Eh
Sum of electronic and zero-point Energies -1220.149991 Eh
Sum of electronic and thermal Energies -1220.118252 Eh
Sum of electronic and thermal Enthalpies -1220.117308 Eh
Sum of electronic and thermal Free Energies -1220.211674 Eh

Spin

S^2

S**2 before annihilation = 0.7863

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8570 5.1619 3.5018 6.2962

Quadrupole moment

XX YY ZZ XY XZ YZ
-176.0268 -164.7577 -178.2354 3.5936 0.5460 8.1582

JOB |

Energies

Energy Value Units
SCF Done: -1222.02086198 Eh

Energy Value Units
HF -1222.020862 Eh

Spin

S^2

S**2 before annihilation = 0.7863

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8109 4.8804 3.4761 6.0464

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.4016 -166.8915 -179.9107 3.4123 0.3906 8.1324

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